GENERAL INFO

Title: /15 15_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474220
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16B2IN4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.427938318 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3416 6.0139 -0.0008 7.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0036 -111.5972 -112.8356 5.8483 -0.0024 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -918.427938318 Eh
Zero-point correction 0.253856 Eh
Thermal correction to Energy 0.273627 Eh
Thermal correction to Enthalpy 0.274571 Eh
Thermal correction to Gibbs Free Energy 0.196621 Eh
Sum of electronic and zero-point Energies -918.174083 Eh
Sum of electronic and thermal Energies -918.154312 Eh
Sum of electronic and thermal Enthalpies -918.153368 Eh
Sum of electronic and thermal Free Energies -918.231317 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3416 6.0139 -0.0008 7.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0036 -111.5972 -112.8356 5.8483 -0.0024 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -919.106519004 Eh

Energy Value Units
HF -919.106519 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2065 5.8789 -0.0006 7.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2712 -113.0903 -113.7768 5.3897 -0.0025 -0.0040

Report data Creative Commons License
This HTML file Creative Commons License